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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C4H6O2 (2,3-Butanedione)
1Ag C2H
1910171554
InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3 INChIKey=QSJXEFYPDANLFS-UHFFFAOYSA-N
mPW1PW91/cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0793 |
0.7671 |
0.0000 |
|
0.7679 |
0.0713 |
0.0000 |
| C2 |
0.0793 |
-0.7671 |
0.0000 |
|
-0.7679 |
-0.0713 |
0.0000 |
| C3 |
1.1899 |
1.5639 |
0.0000 |
|
1.3029 |
1.4711 |
0.0000 |
| C4 |
-1.1899 |
-1.5639 |
0.0000 |
|
-1.3029 |
-1.4711 |
0.0000 |
| O5 |
-1.1899 |
1.2486 |
0.0000 |
|
1.4560 |
-0.9246 |
0.0000 |
| O6 |
1.1899 |
-1.2486 |
0.0000 |
|
-1.4560 |
0.9246 |
0.0000 |
| H7 |
0.9577 |
2.6338 |
0.0000 |
|
2.3975 |
1.4512 |
0.0000 |
| H8 |
-0.9577 |
-2.6338 |
0.0000 |
|
-2.3975 |
-1.4512 |
0.0000 |
| H9 |
1.7971 |
1.2998 |
0.8777 |
|
0.9259 |
2.0154 |
0.8777 |
| H10 |
1.7971 |
1.2998 |
-0.8777 |
|
0.9259 |
2.0154 |
-0.8777 |
| H11 |
-1.7971 |
-1.2998 |
0.8777 |
|
-0.9259 |
-2.0154 |
0.8777 |
| H12 |
-1.7971 |
-1.2998 |
-0.8777 |
|
-0.9259 |
-2.0154 |
-0.8777 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5424 |
1.4986 |
2.5821 |
1.2105 |
2.3821 |
2.1354 |
3.5125 |
2.1389 |
2.1389 |
2.8273 |
2.8273 |
| C2 |
1.5424 |
| 2.5821 |
1.4986 |
2.3821 |
1.2105 |
3.5125 |
2.1354 |
2.8273 |
2.8273 |
2.1389 |
2.1389 |
| C3 |
1.4986 |
2.5821 |
| 3.9302 |
2.4006 |
2.8125 |
1.0948 |
4.7151 |
1.0994 |
1.0994 |
4.2301 |
4.2301 |
| C4 |
2.5821 |
1.4986 |
3.9302 |
| 2.8125 |
2.4006 |
4.7151 |
1.0948 |
4.2301 |
4.2301 |
1.0994 |
1.0994 |
| O5 |
1.2105 |
2.3821 |
2.4006 |
2.8125 |
| 3.4496 |
2.5556 |
3.8893 |
3.1137 |
3.1137 |
2.7629 |
2.7629 |
| O6 |
2.3821 |
1.2105 |
2.8125 |
2.4006 |
3.4496 |
| 3.8893 |
2.5556 |
2.7629 |
2.7629 |
3.1137 |
3.1137 |
| H7 |
2.1354 |
3.5125 |
1.0948 |
4.7151 |
2.5556 |
3.8893 |
| 5.6050 |
1.8040 |
1.8040 |
4.8819 |
4.8819 |
| H8 |
3.5125 |
2.1354 |
4.7151 |
1.0948 |
3.8893 |
2.5556 |
5.6050 |
| 4.8819 |
4.8819 |
1.8040 |
1.8040 |
| H9 |
2.1389 |
2.8273 |
1.0994 |
4.2301 |
3.1137 |
2.7629 |
1.8040 |
4.8819 |
| 1.7554 |
4.4358 |
4.7705 |
| H10 |
2.1389 |
2.8273 |
1.0994 |
4.2301 |
3.1137 |
2.7629 |
1.8040 |
4.8819 |
1.7554 |
| 4.7705 |
4.4358 |
| H11 |
2.8273 |
2.1389 |
4.2301 |
1.0994 |
2.7629 |
3.1137 |
4.8819 |
1.8040 |
4.4358 |
4.7705 |
| 1.7554 |
| H12 |
2.8273 |
2.1389 |
4.2301 |
1.0994 |
2.7629 |
3.1137 |
4.8819 |
1.8040 |
4.7705 |
4.4358 |
1.7554 |
|
Maximum atom distance is 5.6050Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
116.217 |
|
C1 |
C2 |
O6 |
119.341 |
|
C2 |
C1 |
C3 |
116.217 |
|
C2 |
C1 |
O5 |
119.341 |
|
C3 |
C1 |
O5 |
124.442 |
|
C4 |
C2 |
O6 |
124.442 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
109.876 |
|
C1 |
C3 |
H9 |
109.880 |
|
C1 |
C3 |
H10 |
109.880 |
|
C2 |
C4 |
H8 |
109.876 |
|
C2 |
C4 |
H11 |
109.880 |
|
C2 |
C4 |
H12 |
109.880 |
|
H7 |
C3 |
H9 |
110.599 |
|
H7 |
C3 |
H10 |
110.599 |
|
H8 |
C4 |
H11 |
110.599 |
|
H8 |
C4 |
H12 |
110.599 |
|
H9 |
C3 |
H10 |
105.939 |
|
H11 |
C4 |
H12 |
105.939 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.